N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 615786
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C22H19N5O/c28-22(24-12-20-23-11-16-7-4-8-18(16)25-20)17-9-10-21-26-19(14-27(21)13-17)15-5-2-1-3-6-15/h1-3,5-6,9-11,13-14H,4,7-8,12H2,(H,24,28)
• InChIKey: ZWCXNIGPVLDZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.969477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9513226
• LogD (pH = 7.4): 3.1405625
• Log P: 3.1436327
• 摩尔折射率: 107.9207 cm^3
• 极化性: 41.361626 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4